data_1DR # _chem_comp.id 1DR _chem_comp.name "1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 234.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1DR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3JPV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 1DR CAA CAA C 0 1 Y N N 25.958 47.713 -0.683 -2.535 -0.838 -0.001 CAA 1DR 1 1DR CAB CAB C 0 1 Y N N 25.594 46.499 -1.253 -3.841 -1.318 -0.001 CAB 1DR 2 1DR CAC CAC C 0 1 Y N N 25.209 45.466 -0.402 -4.900 -0.436 -0.001 CAC 1DR 3 1DR CAD CAD C 0 1 Y N N 25.193 45.656 0.993 -4.679 0.933 -0.001 CAD 1DR 4 1DR CAE CAE C 0 1 Y N N 25.553 46.867 1.572 -3.392 1.428 -0.001 CAE 1DR 5 1DR CAF CAF C 0 1 Y N N 25.948 47.880 0.716 -2.313 0.548 -0.000 CAF 1DR 6 1DR CAG CAG C 0 1 Y N N 26.345 49.182 0.984 -0.850 0.737 0.001 CAG 1DR 7 1DR CAH CAH C 0 1 Y N N 26.588 49.773 -0.259 -0.285 -0.543 0.000 CAH 1DR 8 1DR NAI NAI N 0 1 Y N N 26.330 48.873 -1.247 -1.308 -1.475 0.004 NAI 1DR 9 1DR CAJ CAJ C 0 1 Y N N 26.482 49.885 2.168 -0.034 1.873 0.001 CAJ 1DR 10 1DR CAK CAK C 0 1 Y N N 26.907 51.219 2.117 1.322 1.745 0.001 CAK 1DR 11 1DR CAL CAL C 0 1 Y N N 27.157 51.802 0.872 1.907 0.476 0.001 CAL 1DR 12 1DR CAM CAM C 0 1 Y N N 27.007 51.086 -0.308 1.109 -0.675 0.001 CAM 1DR 13 1DR CAN CAN C 0 1 Y N N 27.560 53.066 0.456 3.303 -0.003 -0.000 CAN 1DR 14 1DR CAO CAO C 0 1 Y N N 27.654 53.122 -0.877 3.238 -1.380 -0.001 CAO 1DR 15 1DR NAP NAP N 0 1 Y N N 27.305 51.899 -1.335 1.949 -1.770 -0.000 NAP 1DR 16 1DR CAQ CAQ C 0 1 N N N 27.876 54.207 1.417 4.476 0.794 -0.001 CAQ 1DR 17 1DR OAR OAR O 0 1 N N N 27.681 54.041 2.621 5.569 0.265 -0.002 OAR 1DR 18 1DR HAB HAB H 0 1 N N N 25.609 46.361 -2.324 -4.025 -2.382 -0.002 HAB 1DR 19 1DR HAC HAC H 0 1 N N N 24.920 44.511 -0.816 -5.912 -0.814 -0.002 HAC 1DR 20 1DR HAD HAD H 0 1 N N N 24.893 44.838 1.631 -5.517 1.614 -0.001 HAD 1DR 21 1DR HAE HAE H 0 1 N N N 25.526 47.011 2.642 -3.222 2.494 -0.001 HAE 1DR 22 1DR HNAI HNAI H 0 0 N N N 26.405 49.047 -2.229 -1.182 -2.436 0.009 HNAI 1DR 23 1DR HAJ HAJ H 0 1 N N N 26.265 49.413 3.115 -0.482 2.856 0.002 HAJ 1DR 24 1DR HAK HAK H 0 1 N N N 27.039 51.788 3.026 1.947 2.626 0.001 HAK 1DR 25 1DR HAO HAO H 0 1 N N N 27.950 53.975 -1.470 4.089 -2.045 -0.002 HAO 1DR 26 1DR HNAP HNAP H 0 0 N N N 27.273 51.637 -2.300 1.652 -2.693 -0.001 HNAP 1DR 27 1DR HAQ HAQ H 0 1 N N N 28.264 55.145 1.048 4.397 1.871 -0.001 HAQ 1DR 28 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 1DR CAA CAB DOUB Y N 1 1DR CAA CAF SING Y N 2 1DR CAA NAI SING Y N 3 1DR CAB CAC SING Y N 4 1DR CAC CAD DOUB Y N 5 1DR CAD CAE SING Y N 6 1DR CAE CAF DOUB Y N 7 1DR CAF CAG SING Y N 8 1DR CAG CAH DOUB Y N 9 1DR CAG CAJ SING Y N 10 1DR CAH NAI SING Y N 11 1DR CAH CAM SING Y N 12 1DR CAJ CAK DOUB Y N 13 1DR CAK CAL SING Y N 14 1DR CAL CAM DOUB Y N 15 1DR CAL CAN SING Y N 16 1DR CAM NAP SING Y N 17 1DR CAN CAO DOUB Y N 18 1DR CAN CAQ SING N N 19 1DR CAO NAP SING Y N 20 1DR CAQ OAR DOUB N N 21 1DR CAB HAB SING N N 22 1DR CAC HAC SING N N 23 1DR CAD HAD SING N N 24 1DR CAE HAE SING N N 25 1DR NAI HNAI SING N N 26 1DR CAJ HAJ SING N N 27 1DR CAK HAK SING N N 28 1DR CAO HAO SING N N 29 1DR NAP HNAP SING N N 30 1DR CAQ HAQ SING N N 31 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 1DR SMILES ACDLabs 11.02 "O=Cc4c3c(c2nc1c(cccc1)c2cc3)nc4" 1DR SMILES_CANONICAL CACTVS 3.352 "O=Cc1c[nH]c2c3[nH]c4ccccc4c3ccc12" 1DR SMILES CACTVS 3.352 "O=Cc1c[nH]c2c3[nH]c4ccccc4c3ccc12" 1DR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c3ccc4c(c[nH]c4c3[nH]2)C=O" 1DR SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c3ccc4c(c[nH]c4c3[nH]2)C=O" 1DR InChI InChI 1.03 "InChI=1S/C15H10N2O/c18-8-9-7-16-14-10(9)5-6-12-11-3-1-2-4-13(11)17-15(12)14/h1-8,16-17H" 1DR InChIKey InChI 1.03 VWNCOFUKBTYAON-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 1DR "SYSTEMATIC NAME" ACDLabs 11.02 "1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde" 1DR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1DR "Create component" 2009-09-11 RCSB 1DR "Modify aromatic_flag" 2011-06-04 RCSB 1DR "Modify descriptor" 2011-06-04 RCSB #